1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide

C21H22N6O3 — CID 55619983

IUPAC1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccnc(-n2cccn2)c1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N6O3/c28-21(23-15-16-6-10-22-20(14-16)26-11-3-9-24-26)17-7-12-25(13-8-17)18-4-1-2-5-19(18)27(29)30/h1-6,9-11,14,17H,7-8,12-13,15H2,(H,23,28)
InChIKeyJOJUQVIJKFVBHO-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.71
Rot. Bonds6

About 1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide

1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide (PubChem CID 55619983) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide
PubChem CID55619983
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccnc(-n2cccn2)c1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N6O3/c28-21(23-15-16-6-10-22-20(14-16)26-11-3-9-24-26)17-7-12-25(13-8-17)18-4-1-2-5-19(18)27(29)30/h1-6,9-11,14,17H,7-8,12-13,15H2,(H,23,28)
InChIKeyJOJUQVIJKFVBHO-UHFFFAOYSA-N
XLogP2.71
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-carbamoylphenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 32636358
(2S,4S)-2-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120632675
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55812319
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 46579766
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55728023
N-[(2-ethoxy-3-pyridinyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 37487616
N-[(6-methyl-2-pyridinyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 87041286
3-amino-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119846913
1-cyclopentyl-5-oxo-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 55636175
(3S)-1-methylsulfonyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-3-carboxamide
CID 51943461
1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 55933323
N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide
CID 27818192

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide (CID 55619983) is 1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide is O=C(NCc1ccnc(-n2cccn2)c1)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide?
The InChIKey is JOJUQVIJKFVBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c28-21(23-15-16-6-10-22-20(14-16)26-11-3-9-24-26)17-7-12-25(13-8-17)18-4-1-2-5-19(18)27(29)30/h1-6,9-11,14,17H,7-8,12-13,15H2,(H,23,28).
What are the key properties of 1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide?
1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55619983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).